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IBS-ZINC02216341

 MMsINC code: MMs01805687
Type: Neutral
Formula: C23H26N4O4S
SMILES:   S(=O)(=O)(N1CCCCC1)c1ccc(NC(=O)c2n[nH]c(c2)-c2ccc(C)c(C)c2O)
cc1
InChI:   InChI=1/C23H26N4O4S/c1-15-6-11-19(22(28)16(15)2)20-14-21(26-25-20)23(29)24-17-7-9-18(10-8-17)32(30,31)27-12-4-3-5-13-27/h6-11,14,28H,3-5,12-13H2,1-2H3,(H,24,29)(H,25,26)

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Potential Energy
Epot(MMFF94)=97.4848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.551 g/mol  logS: -5.27916  SlogP: 3.82604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0172828  Sterimol/B1: 3.05414  Sterimol/B2: 3.71621  Sterimol/B3: 4.10651
  Sterimol/B4: 5.67232  Sterimol/L: 23.655 
 
 Surface and Volume Properties
  Accessible surface: 735.119  Positive charged surface: 449.194  Negative charged surface: 285.925  Volume: 416.375
  Hydrophobic surface: 551.041  Hydrophilic surface: 184.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.